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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Leveraging explainable AI to characterize floating-point exceptions in linear solvers

Linear solver packages are central to many scientific, engineering, and machine learning applications. When floating-point exceptions occur in these solvers, e.g., division by zero or overflow, numerical results are compromised and become unreliable. Existing static and dynamic analysis tools can detect such exceptions, but they do not explain why the exceptions occur in terms of the solver inputs. Here, we present a study to characterize the inputs that cause numerical exceptions in linear solver packages. Our approach uses explainable AI (XAI) to find the most relevant characteristics of input matrices that explain the occurrence of exceptions in the solvers. Since training data in this domain is scarce, we perform extensive data gathering and data augmentation to obtain exception-inducing inputs. Our approach uses a repair strategy on the features blamed by XAI to validate that such features indeed explain the exceptions. We compare the LIME and SHAP XAI techniques using a dozen matrix features with three classifiers. We evaluate the approach on three widely used linear solver packages and find that some input characteristics can explain the occurrence of exceptions 100% of the time, in specific solvers and preconditioners.

Explainable AI↗
DOE OSTI2021

Efficient quantum algorithm for dissipative nonlinear differential equations

Significance Nonlinear differential equations appear in many domains and are notoriously difficult to solve. Whereas previous quantum algorithms for general nonlinear differential equations have complexity exponential in the evolution time, we give the first quantum algorithm for dissipative nonlinear differential equations that is efficient provided the dissipation is sufficiently strong relative to nonlinear and forcing terms and the solution does not decay too rapidly. We also establish a lower bound showing that differential equations with sufficiently weak dissipation have worst-case complexity exponential in time, giving an almost tight classification of the quantum complexity of simulating nonlinear dynamics. Furthermore, numerical results for the Burgers equation suggest that our algorithm may potentially address complex nonlinear phenomena even in regimes with weaker dissipation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Memristive linear algebra

The advent of memristive devices offers a promising avenue for efficient and scalable analog computing, particularly for linear algebra operations essential in various scientific and engineering applications. This paper investigates the potential of memristive crossbars in implementing matrix inversion algorithms. We explore both static and dynamic approaches, emphasizing the advantages of analog and in-memory computing for matrix operations beyond multiplication. In particular, we demonstrate that the electrical properties of memristive crossbars uniquely suit them for the evolution of a family of matrix exponentials, which can be exploited for the efficient computation of matrix inverses and online solutions for linear problems. Our results demonstrate that memristive arrays can reduce computational complexity. We also study power consumption and show a tradeoff between precision and energy. Furthermore, we address the challenges of device variability, precision, and scalability, providing insights into the practical implementation of these algorithms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Three-state harmonic models for photoinduced charge transfer

A widely used strategy for simulating the charge transfer between donor and acceptor electronic states in an all-atom anharmonic condensedphase system is based on invoking linear response theory to describe the system in terms of an effective spin-boson model Hamiltonian. Extending this strategy to photoinduced charge transfer processes requires also taking into consideration the ground electronic state in addition to the excited donor and acceptor electronic states. In this paper, we revisit the problem of describing such nonequilibrium processes in terms of an effective three-state harmonic model. We do so within the framework of nonequilibrium Fermi’s golden rule (NE-FGR) in the context of photoinduced charge transfer in the carotenoid–porphyrin–C 60 (CPC 60 ) molecular triad dissolved in explicit tetrahydrofuran (THF). To this end, we consider different ways for obtaining a three-state harmonic model from the equilibrium autocorrelation functions of the donor–acceptor, donor–ground, and acceptor–ground energy gaps, as obtained from all-atom molecular dynamics simulations of the CPC 60 /THF system. The quantum-mechanically exact time-dependent NE-FGR rate coefficients for two different charge transfer processes in two different triad conformations are then calculated using the effective three-state model Hamiltonians as well as a hierarchy of more approximate expressions that lead to the instantaneous Marcus theory limit. Our results show that the photoinduced charge transfer in CPC 60 /THF can be described accurately by the effective harmonic three-state models and that nuclear quantum effects are small in this system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Robust cycloid crossover driven by anisotropy in the skyrmion host GaV 4 S 8

We report on the anomalous magnetization dynamics of the cycloidally modulated spin textures under the influence of uniaxial anisotropy in multiferroic GaV 4 S 8 . The temperature and field dependence of the linear ac susceptibility [$χ'_{1ω}$ (T, H)], AC magnetic loss [$χ''_{1ω}$ (T, H)], and nonlinear AC magnetic response [$M_{3ω}$ (T, H)] are examined across the magnetic phase diagram in the frequency range f = 10 - 10 000 Hz. According to recent theory, skyrmion vortices under axial crystal symmetry are confined along specific orientations, resulting in enhanced robustness against oblique magnetic fields and altered spin dynamics. We characterize the magnetic response of each spin texture and find that the dynamic rigidity of the Néel skyrmion lattice appears enhanced compared to Bloch-type skyrmions in cubic systems, even in the multidomain state. Anomalous M 3 ω and strong dissipation emerge over the same phase regime where strong variations in the cycloid pitch were observed on lowering temperature in recent small-angle neutron-scattering experiments [White et al., Phys. Rev. B 97, 020401(R) (2018)]. Here, we show that strong anisotropy also drives an extended crossover of the zero-field cycloid texture in GaV 4 S 8 . The frequency dependence of these dynamic signatures is consistent with that of a robust anharmonic spin texture exhibiting a correlated domain arrangement. The results underpin the essential role of magnetic anisotropy in enhancing the rigidity of topological spin textures for diverse applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Data for "Soil carbon dynamics during drying vs. rewetting: Importance of antecedent moisture conditions"

This dataset contains data used for the paper "Soil carbon dynamics during drying vs. rewetting: importance of antecedent moisture conditions". The Related References field will be updated with a full citation when available.Soil moisture influences soil carbon dynamics, including microbial growth and respiration. The response of such ‘soil respiration’ to moisture changes is generally assumed to be linear and reversible, i.e. to depend only on the current moisture state. Current models thus do not account for antecedent soil moisture conditions when determining soil respiration or the available substrate pool. We conducted a laboratory incubation to determine how the antecedent conditions of drought and flood influenced soil organic matter (SOM) chemistry, bioavailability, and respiration. We sampled soils from an upland coastal forest, Beaver Creek, WA USA, and subjected them to drying and rewetting treatments. For the drying treatment, field moist soils were saturated and then dried to 75, 50, 35, and 5 % saturation. In the rewetting treatment, field moist soils were air-dried and then rewet to 35, 50, 75, and 100 % saturation. We measured respiration and water extractable organic carbon (WEOC) concentrations and used 1H-NMR and FT-ICR-MS to characterize the WEOC pool across the treatments. The drying vs. wetting treatment strongly influenced SOM bioavailability, as rewet soils (with antecedent drought) had greater WEOC concentrations and respiration fluxes compared to the drying soils (with antecedent flood). In addition, air-dry soils had the highest WEOC concentrations, and the NMR-resolved peaks showed a strong contribution of protein groups in these soils. Both NMR and FT-ICR-MS analyses indicated increased contribution of complex aromatic groups/molecules in the rewet soils, compared to the drying soils. We suggest that drying introduced organic matter into the WEOC pool via desorption of aromatic molecules and/or by microbial cell lysis, and this stimulated microbial mineralization rates. Our work indicates that even short-term shifts in antecedent moisture conditions can strongly influence soil C dynamics at the core scale. The predictive uncertainties in current soil models may be reduced by a more accurate representation of soil water and C persistence that includes a mechanistic and quantitative understanding of the impact of antecedent moisture conditions.This dataset contains a compressed (.zip) archive of the data and R scripts used for this manuscript. The dataset includes files in .csv and .txt format, which can be accessed and processed using MS Excel or R. NMR data are provided as raw output data (accessed in Bruker TopSpin or MestreNova) as well as the MestreNova-processed files. This archive can also be accessed on GitHub at https://github.com/kaizadp/hysteresis_and_soil_carbon (DOI: 10.5281/zenodo.4432885).

1H-NMR↗
DOE OSTI2024

Anderson acceleration with approximate calculations: Applications to scientific computing

Here we provide rigorous theoretical bounds for Anderson acceleration (AA) that allow for approximate calculations when applied to solve linear problems. We show that, when the approximate calculations satisfy the provided error bounds, the convergence of AA is maintained while the computational time could be reduced. We also provide computable heuristic quantities, guided by the theoretical error bounds, which can be used to automate the tuning of accuracy while performing approximate calculations. For linear problems, the use of heuristics to monitor the error introduced by approximate calculations, combined with the check on monotonicity of the residual, ensures the convergence of the numerical scheme within a prescribed residual tolerance. Motivated by the theoretical studies, we propose a reduced variant of AA, which consists in projecting the least-squares used to compute the Anderson mixing onto a subspace of reduced dimension. The dimensionality of this subspace adapts dynamically at each iteration as prescribed by the computable heuristic quantities. We numerically show and assess the performance of AA with approximate calculations on: (i) linear deterministic fixed-point iterations arising from the Richardson's scheme to solve linear systems with open-source benchmark matrices with various preconditioners and (ii) non-linear deterministic fixed-point iterations arising from non-linear time-dependent Boltzmann equations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Toward the Prediction and Control of Glass Transition Temperature for Donor–Acceptor Polymers

Semiconducting donor–acceptor (D–A) polymers have attracted considerable attention toward the application of organic electronic and optoelectronic devices. However, a rational design rule for making semiconducting polymers with desired thermal and mechanical properties is currently lacking, which greatly limits the development of new polymers for advanced applications. Here, polydiketopyrrolopyrrole (PDPP)-based D–A polymers with varied alkyl side-chain lengths and backbone moieties are systematically designed, followed by investigating their thermal and thin film mechanical responses. The experimental results show a reduction in both elastic modulus and glass transition temperature (Tg) with increasing side-chain length, which is further verified through coarse-grained molecular dynamics simulations. Informed from experimental results, a mass-per-flexible bond model is developed to capture such observation through a linear correlation between Tg and polymer chain flexibility. Using this model, a wide range of backbone Tg over 80 °C and elastic modulus over 400 MPa can be predicted for PDPP-based polymers. This study highlights the important role of side-chain structure in influencing the thermomechanical performance of conjugated polymers, and provides an effective strategy to design and predict Tg and elastic modulus of future new D–A polymers.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Design of a readout circuit incorporating a 12-bit analog-to-digital converter for cooled infrared focal plane array

The infrared focal plane array (IRFPA) is gradually becoming more systematic. In order to enhance the signal processing capabilities, analog-to-digital converters (ADC) integrated into the readout integrated circuit (ROIC) is an important development trend. However, the cryogenic effects of MOSFET devices will affect the conversion accuracy of the ADC at 77 K. In this paper, the main parameters of MOSFET are extracted at 77 K in 0.18 μm CMOS process, and a cryogenic model is established. Based on this, a digital ROIC is designed, which integrates a 12-bit single-slope integral ADC in pixel unit. By applying continuous integral ramp generator and mixed-voltage comparator, a high-linearity and low-power consumption single-slope ADC is realized for the cooled readout circuit. The measured dynamic effective number of bits of the ADC at 77 K is 10.92 bits, the static no-missing code resolution reaches 11.99 bits, the maximum differential nonlinear |DNL| < 1LSB and maximum integral nonlinear |INL| < 1LSB. This paper realizes the design of a digital ROIC for IRFPA and improves the simulation accuracy at 77 K.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Pore-scale simulation of gas flow in microscopic permeable media with complex geometries

Lattice Boltzmann method (LBM) is an efficient tool to perform direct numerical simulation of gas flow in micro-size pores. Despite great advances in LBM and its use in describing gas flow in micro-size channels in slip and transitional flow regimes, exploring formulations that are able to capture flow behavior in domains with complex boundary geometries remains a challenging task. As a result, the impact of complexities in pore structures on gas flow may not be fully explored using LBM. In this study, we propose to use the combined bounce-back and Maxwellian diffusive reflection scheme to capture the slip velocity with a new set of slip coefficients. Optimal values of slip coefficients are determined using a gradient based method, where the results from the linearized Boltzmann equation is used as the reference solution. The proposed formulation is further validated against predictions from molecular dynamics simulation in the presence of complex geometries by introducing obstacles of different shapes in straight channels. LBM with the proposed boundary treatment is then used to investigate gas flow in a synthetic microscopic permeable medium. Here, results indicate that gas exhibits different flow configurations as Knudsen number varies, and apparent gas permeability appears to have up to a second-order dependency on the reciprocal mean pressure in slip and transitional flow regimes.

03 NATURAL GAS↗
DOE OSTI2020

Benchmark calculations of radiative forcing by greenhouse gases

Changes in concentrations of greenhouse gases lead to changes in radiative fluxes throughout the atmosphere. The value of this change, the instantaneous radiative forcing, varies across climate models, due partly to differences in the distribution of clouds, humidity, and temperature across models, and partly due to errors introduced by approximate treatments of radiative transfer. This paper describes an experiment within the Radiative Forcing Model Intercomparision Project that uses benchmark calculations made with line–by–line models to identify parameterization error in the representation of absorption and emission by greenhouse gases. Clear–sky instantaneous forcing by greenhouse gases is computed using a set of 100 profiles, selected from a re–analysis of present–day conditions, that represent the global annual mean forcing from pre–industrial times to the present–day with sampling errors of less than 0.01 W m –2 . Six contributing line–by–line models agree in their estimate of this forcing to within 0.025 W m –2 while even recently–developed parameterizations have typical errors four or more times larger, suggesting both that the samples reveal true differences among line–by–line models and that parameterization error will be readily identifiable. Agreement among line–by–line models is better in the longwave than in the shortwave where differing treatments of the water vapor vapor continuum affect estimates of forcing by carbon dioxide and methane. The impacts of clouds on instantaneous radiative forcing are estimated from climate model simulations. Here, the adjustment due to stratospheric temperature change by assuming fixed dynamical heating. Adjustments are large only for ozone and for carbon dioxide, for which stratospheric cooling introduces modest non–linearity.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Dependence of the impurity transport on the dominant turbulent regime in ELM-y H-mode discharges on the DIII-D tokamak

Laser blow-off injections of aluminum and tungsten have been performed on the DIII-D tokamak to investigate the variation of impurity transport in a set of dedicated ion and electron heating scans with a fixed value of the external torque. The particle transport is quantified via the Bayesian inference method, which, constrained by a combination of a charge exchange recombination spectroscopy, soft X-ray measurements, and VUV spectroscopy provides a detailed uncertainty quantification of transport coefficients. Contrasting discharge phases with a dominant electron and ion heating reveal 3-fold drop in the impurity confinement time and order of magnitude increase in midradius impurity diffusion, when additional electron heating is applied. Further, the calculated stationary aluminum density profiles reverse from peaked in electron heated to hollow in the ion heated case, following a similar trend as electron and carbon density. Comparable values of a core diffusion have been observed for W and Al ions, while differences in the propagation dynamics of these impurities are attributed to pedestal and edge transport. Modeling of the core transport with non-linear gyrokinetics code CGYRO, significantly underpredicts the magnitude of the variation in Al transport. Diffusion increases 3-times steeper with additional electron heat flux and 10-times lower diffusion is observed in ion heated case than predicted by the modeling. Here, the CGYRO model quantitatively matches the increase of the Al diffusion when approaching the linear threshold for the transition from the ion temperature gradient (ITG) to trapped electron mode (TEM).

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

A novel, magnetically driven convergent Richtmyer–Meshkov platform

Here, we introduce a novel experimental platform for the study of the Richtmyer–Meshkov instability in a cylindrically converging geometry using a magnetically driven cylindrical piston. Magnetically driven solid liner implosions are used to launch a shock into a liquid deuterium working fluid and, ultimately, into an on-axis rod with a pre-imposed perturbation. The shock front trajectory is tracked through the working fluid and up to the point of impacting the rod through the use of on axis photonic Doppler velocimetry. This configuration allows for precise characterization of the shock state as it impacts the perturbed rod interface. Monochromatic x-ray radiography is used to measure the post-shock interface evolution and rod density profile. The ALEGRA MHD model is used to simulate the dynamics of the experiment in one dimension. We show that late in time the perturbation growth becomes non-linear as evidenced by the observation of high-order harmonics, up to n = 5. Two dimensional simulations performed using a combination of the GORGON MHD code and the xRAGE radiation hydrodynamics code suggest that the late time non-linear growth is modified by convergence effects as the bubbles and spikes experience differences in the pressure of the background flow.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Meta-uncertainty for particle image velocimetry

Uncertainty quantification for Particle Image Velocimetry (PIV) is critical for comparing experimentally measured flow fields with Computational Fluid Dynamics (CFD) results, and model design and validation. However, PIV features a complex measurement chain with coupled, non-linear error sources, and quantifying the uncertainty is challenging. Multiple assessments show that none of the current methods can reliably measure the actual uncertainty across a wide range of experiments, and estimates can vary. Because the current methods differ in assumptions regarding the measurement process and calculation procedures, it is not clear which method is best to use for an experiment where the error distribution is unknown. To address this issue, we propose a method to estimate an uncertainty method's sensitivity and reliability, termed the Meta-Uncertainty. The novel approach is automated, local, and instantaneous, and based on perturbation of the recorded particle images. We developed an image perturbation scheme based on adding random unmatched particles to the interrogation window pair considering the signal-to-noise (SNR) of the correlation plane. Each uncertainty scheme's response to several trials of random particle addition is used to estimate a reliability metric, defined as the rate of change of the inter-quartile range (IQR) of the uncertainties with increasing levels of particle addition. We also propose applying the meta-uncertainty as a weighting metric to combine uncertainty estimates from individual schemes, based on ideas from the consensus forecasting literature. We use planar and stereo PIV measurements across a range of canonical flows to assess the performance of the uncertainty schemes. Further, a novel method is introduced to assess an uncertainty scheme's performance based on a quantile comparison of the error and uncertainty distributions, generalizing the current method of comparing the RMS of the two distributions. Here, the results show that the combined uncertainty method outperforms the individual methods, and this work establishes the meta-uncertainty as a useful reliability assessment tool for PIV uncertainty quantification.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

MIC-DP: A Scalable Correlation-Aware Differential Privacy Framework for High-Dimensional Data

Conventional differential privacy (DP) assumes record independence, limiting effectiveness on real-world datasets with temporal, spatial, or structural correlations. These dependencies undermine privacy guarantees and degrade utility in domains like healthcare, IoT, and smart city analytics. We propose Maximum Information Correlated Differential Privacy (MIC-DP), a novel framework that dynamically calibrates noise based on statistical dependencies. MIC-DP uses the Maximum Information Coefficient (MIC) to capture both linear and nonlinear correlations without explicit modeling, enabling adaptive sensitivity adjustment and improved privacy–utility trade-offs. Evaluations on healthcare (MIMIC), demographic (ACI), and synthetic datasets show that MIC-DP reduces mean absolute error (MAE) by up to 5.2% under strict privacy budgets (ϵ≤1), with aggregate utility improvements reaching 18% across datasets and evaluation metrics. MIC-DP provides formal (ϵ,δ)-privacy guarantees, scales efficiently with feature count, and supports deployment in moderate-scale, privacy-sensitive applications. Its tunable performance and runtime efficiency make MIC-DP suitable for privacy-sensitive applications where low-latency analytics and strong privacy guarantees must coexist. These results demonstrate MIC-DP’s effectiveness as a correlation-aware solution for practical DP.

Yang, Wenjun [Univ. of Washington, Tacoma, WA (Uni↗
DOE OSTI2024

Impact of beam–beam effects on absolute luminosity calibrations at the CERN Large Hadron Collider

At the Large Hadron Collider (LHC), absolute luminosity calibrations obtained by the van der Meer (vdM) method are affected by the mutual electromagnetic interaction of the two beams. The colliding bunches experience relative orbit shifts, as well as optical distortions akin to the dynamic-β effect, that both depend on the transverse beam separation and must therefore be corrected for when deriving the absolute luminosity scale. In the vdM regime, the beam–beam parameter is small enough that the orbit shift can be calculated analytically. The dynamic-β corrections to the luminometer calibrations, however, had until the end of Run 2 been estimated in the linear approximation only. In this report, the influence of beam–beam effects on the vdM-based luminosity scale is quantified, together with the associated systematic uncertainties, by means of simulations that fully take into account the non-linearity of the beam–beam force, as well as the resulting non-Gaussian distortions of the transverse beam distributions. Two independent multiparticle simulations, one limited to the weak-strong approximation and one that models strong-strong effects in a self-consistent manner, are found in excellent agreement; both predict a percent-level shift of the absolute pp-luminosity values with respect to those assumed until recently in the physics publications of the LHC experiments. These results also provide guidance regarding further studies aimed at reducing the beam–beam-related systematic uncertainty on beam–beam corrections to absolute luminosity calibrations by the van der Meer method.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

The Scale and Activity of Symmetric Instability Estimated from a Global Submesoscale-Permitting Ocean Model

Abstract Symmetric instability (SI) extracts kinetic energy from fronts in the surface mixed layer (SML), potentially affecting the SML structure and dynamics. Here, a global submesoscale-permitting ocean model named MITgcm LLC4320 simulation is used to examine the Stone linear prediction of the maximum SI scale to estimate grid spacings needed to begin resolving SI. Furthermore, potential effects of SI on the usable wind work are estimated roughly: this estimate of SI “activity” is useful for assessing if these modes should be resolved or parameterized. The maximum SI scale varies by latitude with median values from 568 to 23 m. Strong seasonality is observed in the SI scale and activity. The median scale in winter is 188 m globally, 2.5 times of that of summer (75 m). SI is more active in winter: 15% of the time compared with 6% in summer. The strongest SI activity is found in the western Pacific, western Atlantic, and Southern Oceans. The required grid spacings for a global model to begin resolving SI eddies in the SML are 24 m (50% of regions resolved) and 7.9 m (90%) in winter, decreasing to 9.4 m (50%) and 3.6 m (90%) in summer. It is also estimated that SI may reduce usable wind work by an upper bound of 0.83 mW m −2 globally, or 5% of the global magnitude. The sensitivity of these estimates to empirical thresholds is provided in the text.

Dong, Jihai↗